H3X
Summary
| Name: | methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate |
| Formula: | C26 H38 O6 |
| Formal charge: | 0 |
| Formula weight: | 446.576 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (3'~{a}~{R},4'~{S},5'~{S},5~{a}~{S},6~{S},7~{S},9~{a}~{R})-1,1,3'~{a},4',5~{a},7,7'-heptamethyl-3,6'-bis(oxidanylidene)spiro[4,5,7,8,9,9~{a}-hexahydrobenzo[c]oxepine-6,2'-4,5-dihydro-3~{H}-1-benzofuran]-5'-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H38O6/c1-14-9-10-17-23(4,5)31-18(27)11-12-25(17,7)26(14)13-24(6)16(3)19(22(29)30-8)20(28)15(2)21(24)32-26/h14,16-17,19H,9-13H2,1-8H3/t14-,16-,17-,19-,24+,25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | GUSKPTPZRRTGAQ-IGZQQFENSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1[C@H](C)[C@@]2(C)C[C@]3(OC2=C(C)C1=O)[C@@H](C)CC[C@H]4C(C)(C)OC(=O)CC[C@]34C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1[CH](C)[C]2(C)C[C]3(OC2=C(C)C1=O)[CH](C)CC[CH]4C(C)(C)OC(=O)CC[C]34C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CC[C@@H]2[C@@]([C@]13C[C@@]4([C@H]([C@@H](C(=O)C(=C4O3)C)C(=O)OC)C)C)(CCC(=O)OC2(C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CCC2C(OC(=O)CCC2(C13CC4(C(C(C(=O)C(=C4O3)C)C(=O)OC)C)C)C)(C)C |
